pwact 0.2.3__tar.gz → 0.3.0__tar.gz

{pwact-0.2.3 → pwact-0.3.0}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.2.3
+Version: 0.3.0
 Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
 Home-page: https://github.com/LonxunQuantum/PWact
 Author: LonxunQuantum

{pwact-0.2.3 → pwact-0.3.0}/pwact/active_learning/environment.py

@@ -8,7 +8,7 @@ def comm_info():
     print("\n" + "=" * 50) 
     print("         PWACT Basic Information")
     print("=" * 50) 
-    print("Version: 0.2.0")
+    print("Version: 0.3.0")
     print("Compatible pwdata: >= 0.5.0")
     print("Compatible MatPL: >= 2025.3")
     print("Contact: support@pwmat.com")

{pwact-0.2.3 → pwact-0.3.0}/pwact/active_learning/init_bulk/init_bulk_run.py

@@ -87,7 +87,7 @@ def do_collection(resource: Resource, input_param:InitBulkParam):
     real_bigmodel_dir = os.path.join(input_param.root_dir, INIT_BULK.bigmodel)
     real_direct_dir = os.path.join(input_param.root_dir, INIT_BULK.direct)
      
-        
+    result_save_path = []
     for init_config in init_configs:
         init_config_name = "init_config_{}".format(init_config.config_index)
         
@@ -130,22 +130,9 @@ def do_collection(resource: Resource, input_param:InitBulkParam):
                             data_shuffle=input_param.data_shuffle, 
                             interval=1
                 )
-            # print the dir of pwdatas from aimd
-            if input_param.data_format == PWDATA.extxyz:
-                pwdatas = search_files(real_collection_dir, "*/{}".format(INIT_BULK.get_save_format(input_param.data_format)))
-            elif input_param.data_format == PWDATA.pwmlff_npy: # */PWdata/*.npy
-                tmp = search_files(real_collection_dir, "*/{}/*/position.npy".format(INIT_BULK.get_save_format(input_param.data_format)))
-                pwdatas = [os.path.dirname(_) for _ in tmp]
-            if len(pwdatas) > 0:
-                pwdatas = sorted(pwdatas)
-                result_lines = ["\"{}\",".format(_) for _ in pwdatas]
-                result_lines = "\n".join(result_lines)
-                # result_lines = result_lines[:-1] # Filter the last ','
-                result_save_path = os.path.join(collection_dir, INIT_BULK.npy_format_name)
-                write_to_file(result_save_path, result_lines, mode='w')
+            result_save_path.append(os.path.join(real_collection_dir, init_config_name, INIT_BULK.get_save_format(input_param.data_format)))
                 
     #6 convert relabel datas
-    result_save_path = []
     if input_param.is_scf:
         source_scf = search_files(relabel_dir,\
                 "*/{}".format(DFT_STYLE.get_scf_config(resource.dft_style)))
@@ -175,7 +162,7 @@ def do_collection(resource: Resource, input_param:InitBulkParam):
             result_save_path.append(os.path.join(real_collection_dir, INIT_BULK.bigmodel, INIT_BULK.direct, INIT_BULK.get_save_format(input_param.data_format)))
         # copy bigmodel and direct files to realdir
         copy_dir(bigmodel_dir, os.path.join(collection_dir, INIT_BULK.bigmodel))        
-    # delete logs
+    
     if len(result_save_path) > 0:
         _path_path = []
         for _data_path in result_save_path:

{pwact-0.2.3 → pwact-0.3.0}/pwact.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.1
 Name: pwact
-Version: 0.2.3
+Version: 0.3.0
 Summary: PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.
 Home-page: https://github.com/LonxunQuantum/PWact
 Author: LonxunQuantum

{pwact-0.2.3 → pwact-0.3.0}/setup.py

@@ -5,7 +5,7 @@ with open("README.md", "r") as fh:
 
 setuptools.setup(
     name="pwact", 
-    version="0.2.3",
+    version="0.3.0",
     author="LonxunQuantum",
     author_email="lonxun@pwmat.com",
     description="PWACT is an open-source automated active learning platform based on PWMLFF for efficient data sampling.",